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Congeneric ligands similar to C75
Computationally docked structures of congeneric ligands similar to
BDBM17144
. This Compound is an exact match to PDB HET ID
C75
in crystal structure
2UZB
, and this crystal structure was used to guide the docking calculations.
Protein
2UZB
Reference
C75
,
BDBM17144
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM17141
2UZB-results_17141.mol2
6.0814
180
BDBM17142
2UZB-results_17142.mol2
3.6129
19000
BDBM17143
2UZB-results_17143.mol2
4.6697
47000
BDBM17144
2UZB-results_17144.mol2
5.3112
120
BDBM17145
2UZB-results_17145.mol2
7.7344
570
BDBM17146
2UZB-results_17146.mol2
6.3341
2900
BDBM17147
2UZB-results_17147.mol2
5.8747
150000
BDBM17148
2UZB-results_17148.mol2
4.5980
9300
BDBM17149
2UZB-results_17149.mol2
5.7405
610
BDBM17150
2UZB-results_17150.mol2
6.0739
570
BDBM17151
2UZB-results_17151.mol2
5.7655
30
BDBM17152
2UZB-results_17152.mol2
6.3710
27000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C75 from the 2UZB is used as reference for docking the others.
CSV
file for this table;
mol2
file for the ligands.
Docked with
Surflex v2710
. Full input and output files are
here
.
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